The evaluation of transition matrix elements for atomic excitations by a screened Coulomb potential

Abstract We have developed a FORTRAN code for calculating screened potential matrix elements for transitions between atomic bound states. In the applied procedure, the target wave functions can be arbitrarily chosen, and a wide class of screening potentials can be applied. The program includes subroutines for the calculation of the modified Bessel functions of fractional order and their derivatives for a broad range of argument and order. Title of program: SCRMTRX Catalogue Id: ADRB_v1_0 Nature of problem The electronic screening effect plays an important role in ion-atom collisions. Atomic or molecular transitions are often induced by the screened Coulomb potentials of atoms or partially ionized ions. The corresponding screening matrix elements are often required in theoretical descriptions. The SCRMTRX program calculates such screening matrix elements for bound-bound transitions for arbitrarily chosen target wave functions. Versions of this program held in the CPC repository in Mendeley Data ADRB_v1_0; SCRMTRX; 10.1016/S0010-4655(02)00696-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本研究开发了一款FORTRAN程序，用于计算原子束缚态（atomic bound states）间跃迁的屏蔽势（screened potential）矩阵元（matrix elements）。在该程序的应用流程中，靶波函数可任意选取，且可适配多种类型的屏蔽势。本程序包含适用于大范围宗量与阶数的分数阶（fractional order）修正贝塞尔函数（modified Bessel functions）及其导数的计算子程序。 程序名称：SCRMTRX 目录编号：ADRB_v1_0 程序适用问题 电子屏蔽效应在离子-原子碰撞（ion-atom collisions）过程中具有重要作用。原子或分子跃迁常由原子或部分电离离子的屏蔽库仑势（Coulomb potentials）所诱导，相关屏蔽矩阵元在理论研究中常有需求。SCRMTRX程序可针对任意选定的靶波函数，计算束缚态-束缚态（bound-bound transitions）跃迁对应的屏蔽矩阵元。 收录于曼德列数据（Mendeley Data）的《计算机物理学报》（CPC）程序库中的该程序版本为：ADRB_v1_0；SCRMTRX；DOI: 10.1016/S0010-4655(02)00696-3 本程序源自贝尔法斯特女王大学（Queen's University Belfast）维护的CPC程序库（1969-2019）